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mod_calculate_coulomb_matrix

Lines: 90 | Visibility: private

Calculate all features and feature derivatives for the given structures and write them to a file. @todo This is just the barebones workflow and still needs to be filled with life.

Dependencies

Uses

module~~mod_calculate_coulomb_matrix~~UsesGraph module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix module~mod_data_container mod_data_container module~mod_calculate_coulomb_matrix->module~mod_data_container module~mod_dataloader_file mod_dataloader_file module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_decorations mod_decorations module~mod_calculate_coulomb_matrix->module~mod_decorations module~mod_io mod_io module~mod_calculate_coulomb_matrix->module~mod_io module~mod_mpi mod_mpi module~mod_calculate_coulomb_matrix->module~mod_mpi module~mod_path mod_path module~mod_calculate_coulomb_matrix->module~mod_path module~mod_settings mod_settings module~mod_calculate_coulomb_matrix->module~mod_settings module~mod_signal_handler mod_signal_handler module~mod_calculate_coulomb_matrix->module~mod_signal_handler module~mod_throw mod_throw module~mod_calculate_coulomb_matrix->module~mod_throw module~mod_training_charge_equilibration mod_training_charge_equilibration module~mod_calculate_coulomb_matrix->module~mod_training_charge_equilibration module~mod_data_container->module~mod_io module~mod_data_container->module~mod_throw module~mod_precision mod_precision module~mod_data_container->module~mod_precision module~mod_dataloader_file->module~mod_io module~mod_dataloader_file->module~mod_mpi module~mod_dataloader_file->module~mod_throw module~mod_abstract_structure_data_file mod_abstract_structure_data_file module~mod_dataloader_file->module~mod_abstract_structure_data_file module~mod_cutoff_function mod_cutoff_function module~mod_dataloader_file->module~mod_cutoff_function module~mod_databatcher mod_databatcher module~mod_dataloader_file->module~mod_databatcher module~mod_feature_calculator mod_feature_calculator module~mod_dataloader_file->module~mod_feature_calculator module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_dataloader_file->module~mod_feature_map_neighborlist module~mod_memory_estimation mod_memory_estimation module~mod_dataloader_file->module~mod_memory_estimation module~mod_optional_args mod_optional_args module~mod_dataloader_file->module~mod_optional_args module~mod_periodic_table mod_periodic_table module~mod_dataloader_file->module~mod_periodic_table module~mod_dataloader_file->module~mod_precision module~mod_split_and_assign mod_split_and_assign module~mod_dataloader_file->module~mod_split_and_assign module~mod_structures mod_structures module~mod_dataloader_file->module~mod_structures module~mod_decorations->module~mod_io module~mod_decorations->module~mod_throw module~mod_decorations->module~mod_precision iso_fortran_env iso_fortran_env module~mod_io->iso_fortran_env module~mod_io->module~mod_optional_args module~mod_io->module~mod_precision module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_path->module~mod_io module~mod_settings->module~mod_io module~mod_settings->module~mod_throw module~mod_constants mod_constants module~mod_settings->module~mod_constants module~mod_cpu_vendor mod_cpu_vendor module~mod_settings->module~mod_cpu_vendor module~mod_settings->module~mod_periodic_table module~mod_settings->module~mod_precision module~mod_signal_handler->module~mod_mpi module~mod_signal_handler->module~mod_throw iso_c_binding iso_c_binding module~mod_signal_handler->iso_c_binding module~mod_global_warning mod_global_warning module~mod_signal_handler->module~mod_global_warning module~mod_timer mod_timer module~mod_signal_handler->module~mod_timer module~mod_write_headers mod_write_headers module~mod_signal_handler->module~mod_write_headers module~mod_throw->module~mod_io module~mod_throw->module~mod_mpi module~mod_throw->iso_c_binding module~mod_throw->iso_fortran_env module~mod_throw->module~mod_precision module~mod_sort mod_sort module~mod_throw->module~mod_sort module~mod_training_charge_equilibration->module~mod_data_container module~mod_abstract_electrostatics mod_abstract_electrostatics module~mod_training_charge_equilibration->module~mod_abstract_electrostatics module~mod_cross_matrix mod_cross_matrix module~mod_training_charge_equilibration->module~mod_cross_matrix module~mod_ewald_summation mod_ewald_summation module~mod_training_charge_equilibration->module~mod_ewald_summation module~mod_linalg mod_linalg module~mod_training_charge_equilibration->module~mod_linalg module~mod_training_charge_equilibration->module~mod_optional_args module~mod_pair_electrostatics mod_pair_electrostatics module~mod_training_charge_equilibration->module~mod_pair_electrostatics module~mod_training_charge_equilibration->module~mod_precision module~mod_training_charge_equilibration->module~mod_structures module~mod_abstract_electrostatics->module~mod_precision module~mod_abstract_electrostatics->module~mod_structures module~mod_abstract_structure_data_file->module~mod_mpi module~mod_abstract_structure_data_file->module~mod_periodic_table module~mod_abstract_structure_data_file->module~mod_structures module~mod_dataset_storage mod_dataset_storage module~mod_abstract_structure_data_file->module~mod_dataset_storage module~mod_genericfile mod_genericfile module~mod_abstract_structure_data_file->module~mod_genericfile module~mod_constants->iso_c_binding module~mod_constants->module~mod_precision module~mod_cpu_vendor->iso_c_binding module~mod_cross_matrix->module~mod_linalg module~mod_cross_matrix->module~mod_precision module~mod_cutoff_function->module~mod_io module~mod_cutoff_function->module~mod_throw module~mod_cutoff_function->module~mod_precision module~mod_abstract_cutoff_function mod_abstract_cutoff_function module~mod_cutoff_function->module~mod_abstract_cutoff_function module~mod_cutoff_function_cosine mod_cutoff_function_cosine module~mod_cutoff_function->module~mod_cutoff_function_cosine module~mod_cutoff_function_hard mod_cutoff_function_hard module~mod_cutoff_function->module~mod_cutoff_function_hard module~mod_cutoff_function_hypertangent mod_cutoff_function_hypertangent module~mod_cutoff_function->module~mod_cutoff_function_hypertangent module~mod_cutoff_function_hypertangent_approx mod_cutoff_function_hypertangent_approx module~mod_cutoff_function->module~mod_cutoff_function_hypertangent_approx module~mod_cutoff_function_null mod_cutoff_function_null module~mod_cutoff_function->module~mod_cutoff_function_null module~mod_cutoff_function_polynomial mod_cutoff_function_polynomial module~mod_cutoff_function->module~mod_cutoff_function_polynomial module~mod_cutoff_function_vdw mod_cutoff_function_vdw module~mod_cutoff_function->module~mod_cutoff_function_vdw module~mod_databatcher->module~mod_mpi module~mod_databatcher->module~mod_throw module~mod_databatcher->module~mod_precision module~mod_array_helpers mod_array_helpers module~mod_databatcher->module~mod_array_helpers module~mod_random mod_random module~mod_databatcher->module~mod_random module~mod_ewald_summation->module~mod_abstract_electrostatics module~mod_ewald_summation->module~mod_constants module~mod_ewald_summation->module~mod_linalg module~mod_ewald_summation->module~mod_pair_electrostatics module~mod_ewald_summation->module~mod_precision module~mod_neighbor_grid mod_neighbor_grid module~mod_ewald_summation->module~mod_neighbor_grid module~mod_neighborlist_helper mod_neighborlist_helper module~mod_ewald_summation->module~mod_neighborlist_helper module~mod_outer_product mod_outer_product module~mod_ewald_summation->module~mod_outer_product module~mod_feature_calculator->module~mod_data_container module~mod_feature_calculator->module~mod_io module~mod_feature_calculator->module~mod_mpi module~mod_feature_calculator->module~mod_path module~mod_feature_calculator->module~mod_settings module~mod_feature_calculator->module~mod_throw module~mod_feature_calculator->module~mod_cutoff_function module~mod_feature_calculator->module~mod_feature_map_neighborlist module~mod_feature_calculator->module~mod_optional_args module~mod_feature_calculator->module~mod_periodic_table module~mod_feature_calculator->module~mod_precision module~mod_feature_calculator->module~mod_structures module~mod_feature_calculator->module~mod_timer module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_feature_calculator->module~mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_8 mod_angular_symmetry_function_8 module~mod_feature_calculator->module~mod_angular_symmetry_function_8 module~mod_angular_symmetry_function_9 mod_angular_symmetry_function_9 module~mod_feature_calculator->module~mod_angular_symmetry_function_9 module~mod_feature_calculator->module~mod_array_helpers module~mod_atomic_descriptor mod_atomic_descriptor module~mod_feature_calculator->module~mod_atomic_descriptor module~mod_element mod_element module~mod_feature_calculator->module~mod_element module~mod_extrapolation_warning mod_extrapolation_warning module~mod_feature_calculator->module~mod_extrapolation_warning module~mod_feature_map mod_feature_map module~mod_feature_calculator->module~mod_feature_map module~mod_overlap_matrix mod_overlap_matrix module~mod_feature_calculator->module~mod_overlap_matrix module~mod_radial_symmetry_function_1 mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_1 module~mod_radial_symmetry_function_2 mod_radial_symmetry_function_2 module~mod_feature_calculator->module~mod_radial_symmetry_function_2 module~mod_set_integer mod_set_integer module~mod_feature_calculator->module~mod_set_integer module~mod_feature_map_neighborlist->module~mod_io module~mod_feature_map_neighborlist->module~mod_mpi module~mod_feature_map_neighborlist->module~mod_throw module~mod_feature_map_neighborlist->module~mod_constants module~mod_feature_map_neighborlist->module~mod_precision module~mod_feature_map_neighborlist->module~mod_structures module~mod_feature_map_neighborlist->module~mod_timer module~mod_feature_map_neighborlist->module~mod_abstract_cutoff_function module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_global_warning->module~mod_io module~mod_global_warning->module~mod_throw module~mod_abstract_warning mod_abstract_warning module~mod_global_warning->module~mod_abstract_warning module~mod_linalg->module~mod_settings module~mod_linalg->module~mod_throw module~mod_linalg->module~mod_precision module~cublas_wrapper cublas_wrapper module~mod_linalg->module~cublas_wrapper module~mod_memory_estimation->module~mod_io module~mod_memory_estimation->module~mod_mpi module~mod_memory_estimation->module~mod_settings module~mod_memory_estimation->module~mod_throw module~mod_memory_estimation->module~mod_feature_calculator module~mod_memory_estimation->module~mod_feature_map_neighborlist module~mod_memory_estimation->module~mod_periodic_table module~mod_memory_estimation->module~mod_precision module~mod_memory_estimation->module~mod_structures module~mod_table mod_table module~mod_memory_estimation->module~mod_table module~mod_pair_electrostatics->module~mod_throw module~mod_pair_electrostatics->module~mod_abstract_electrostatics module~mod_pair_electrostatics->module~mod_constants module~mod_pair_electrostatics->module~mod_precision module~mod_periodic_table->module~mod_io module~mod_periodic_table->module~mod_throw module~mod_periodic_table->module~mod_constants module~mod_periodic_table->module~mod_precision module~mod_periodic_table->module~mod_array_helpers module~mod_precision->iso_c_binding module~mod_precision->iso_fortran_env module~mod_sort->module~mod_precision module~mod_split_and_assign->module~mod_mpi module~mod_split_and_assign->module~mod_throw module~mod_split_and_assign->module~mod_precision module~mod_structures->module~mod_mpi module~mod_structures->module~mod_throw module~mod_structures->module~mod_constants module~mod_structures->module~mod_linalg module~mod_structures->module~mod_periodic_table module~mod_structures->module~mod_precision module~mod_structures->module~mod_array_helpers module~mod_structures_helper mod_structures_helper module~mod_structures->module~mod_structures_helper module~mod_timer->module~mod_io module~mod_timer->module~mod_throw module~mod_timer->module~mod_optional_args module~mod_timer->module~mod_precision ieee_arithmetic ieee_arithmetic module~mod_timer->ieee_arithmetic module~mod_write_headers->module~mod_decorations module~mod_write_headers->module~mod_io module~mod_write_headers->module~mod_mpi module~mod_write_headers->module~mod_settings module~mod_write_headers->module~mod_throw module~mod_write_headers->module~mod_timer module~mod_abstract_property_model mod_abstract_property_model module~mod_write_headers->module~mod_abstract_property_model module~mod_abstractoptimizer mod_abstractoptimizer module~mod_write_headers->module~mod_abstractoptimizer module~mod_git_info mod_git_info module~mod_write_headers->module~mod_git_info module~mod_version mod_version module~mod_write_headers->module~mod_version module~cublas_wrapper->module~mod_settings module~cublas_wrapper->iso_c_binding module~mod_abstract_cutoff_function->module~mod_precision module~mod_abstract_property_model->module~mod_io module~mod_abstract_property_model->module~mod_settings module~mod_abstract_property_model->module~mod_throw module~mod_abstract_property_model->module~mod_precision module~mod_abstract_property_model->module~mod_array_helpers module~mod_abstract_property_model->module~mod_random module~mod_initialize_array mod_initialize_array module~mod_abstract_property_model->module~mod_initialize_array module~mod_abstractoptimizer->module~mod_io module~mod_abstractoptimizer->module~mod_mpi module~mod_abstractoptimizer->module~mod_settings module~mod_abstractoptimizer->module~mod_throw module~mod_abstractoptimizer->module~mod_global_warning module~mod_abstractoptimizer->module~mod_precision module~mod_gradient_clipping mod_gradient_clipping module~mod_abstractoptimizer->module~mod_gradient_clipping module~mod_loss_abstract mod_loss_abstract module~mod_abstractoptimizer->module~mod_loss_abstract module~mod_nan_check mod_nan_check module~mod_abstractoptimizer->module~mod_nan_check module~mod_angular_symmetry_function_3->module~mod_throw module~mod_angular_symmetry_function_3->module~mod_constants module~mod_angular_symmetry_function_3->module~mod_cutoff_function module~mod_angular_symmetry_function_3->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_3->module~mod_periodic_table module~mod_angular_symmetry_function_3->module~mod_precision module~mod_angular_symmetry_function_3->module~mod_structures module~mod_angular_symmetry_function_3->module~mod_feature_map module~mod_abstract_angular_symmetry_function mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_3->module~mod_abstract_angular_symmetry_function module~mod_abstract_symmetry_function mod_abstract_symmetry_function module~mod_angular_symmetry_function_3->module~mod_abstract_symmetry_function module~mod_fastmath mod_fastmath module~mod_angular_symmetry_function_3->module~mod_fastmath module~mod_hash mod_hash module~mod_angular_symmetry_function_3->module~mod_hash module~mod_angular_symmetry_function_8->module~mod_throw module~mod_angular_symmetry_function_8->module~mod_constants module~mod_angular_symmetry_function_8->module~mod_cutoff_function module~mod_angular_symmetry_function_8->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_8->module~mod_periodic_table module~mod_angular_symmetry_function_8->module~mod_precision module~mod_angular_symmetry_function_8->module~mod_structures module~mod_angular_symmetry_function_8->module~mod_feature_map module~mod_angular_symmetry_function_8->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_8->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_8->module~mod_hash module~mod_angular_symmetry_function_9->module~mod_throw module~mod_angular_symmetry_function_9->module~mod_constants module~mod_angular_symmetry_function_9->module~mod_cutoff_function module~mod_angular_symmetry_function_9->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_9->module~mod_periodic_table module~mod_angular_symmetry_function_9->module~mod_precision module~mod_angular_symmetry_function_9->module~mod_structures module~mod_angular_symmetry_function_9->module~mod_feature_map module~mod_angular_symmetry_function_9->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_9->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_9->module~mod_fastmath module~mod_angular_symmetry_function_9->module~mod_hash module~mod_array_helpers->module~mod_throw module~mod_array_helpers->module~mod_precision module~mod_atomic_descriptor->module~mod_precision module~mod_atomic_descriptor->module~mod_structures module~mod_atomic_descriptor->module~mod_element module~mod_cutoff_function_cosine->module~mod_constants module~mod_cutoff_function_cosine->module~mod_precision module~mod_cutoff_function_cosine->module~mod_abstract_cutoff_function module~mod_cutoff_function_hard->module~mod_precision module~mod_cutoff_function_hard->module~mod_abstract_cutoff_function module~mod_cutoff_function_hypertangent->module~mod_precision module~mod_cutoff_function_hypertangent->module~mod_abstract_cutoff_function module~mod_cutoff_function_hypertangent_approx->module~mod_precision module~mod_cutoff_function_hypertangent_approx->module~mod_abstract_cutoff_function module~mod_cutoff_function_null->module~mod_throw module~mod_cutoff_function_null->module~mod_precision module~mod_cutoff_function_null->module~mod_abstract_cutoff_function module~mod_cutoff_function_polynomial->module~mod_precision module~mod_cutoff_function_polynomial->module~mod_abstract_cutoff_function module~mod_cutoff_function_polynomial->module~mod_fastmath module~mod_cutoff_function_vdw->module~mod_precision module~mod_cutoff_function_vdw->module~mod_abstract_cutoff_function module~mod_dataset_storage->module~mod_mpi module~mod_dataset_storage->module~mod_sort mod_property_list mod_property_list module~mod_dataset_storage->mod_property_list module~mod_storage_container mod_storage_container module~mod_dataset_storage->module~mod_storage_container module~mod_element->module~mod_decorations module~mod_element->module~mod_io module~mod_element->module~mod_mpi module~mod_element->module~mod_throw module~mod_element->module~mod_constants module~mod_element->module~mod_cutoff_function module~mod_element->module~mod_optional_args module~mod_element->module~mod_periodic_table module~mod_element->module~mod_precision module~mod_element->module~mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_element->module~mod_feature_map module~mod_element->module~mod_radial_symmetry_function_2 module~mod_element->module~mod_set_integer module~mod_arrays_init mod_arrays_init module~mod_element->module~mod_arrays_init module~mod_dubious_feature_map_handler mod_dubious_feature_map_handler module~mod_element->module~mod_dubious_feature_map_handler module~mod_element->module~mod_hash module~mod_set_character mod_set_character module~mod_element->module~mod_set_character module~mod_extrapolation_warning->module~mod_throw module~mod_extrapolation_warning->iso_c_binding module~mod_extrapolation_warning->module~mod_periodic_table module~mod_extrapolation_warning->module~mod_precision module~mod_extrapolation_warning->module~mod_abstract_warning module~mod_feature_map->module~mod_io module~mod_feature_map->module~mod_throw module~mod_feature_map->module~mod_cutoff_function module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_feature_map->module~mod_precision module~mod_feature_map->module~mod_structures module~mod_feature_map->module~mod_hash module~mod_sanitize mod_sanitize module~mod_feature_map->module~mod_sanitize module~mod_genericfile->module~mod_io module~mod_genericfile->module~mod_mpi module~mod_genericfile->module~mod_throw module~mod_neighbor_grid->module~mod_mpi module~mod_neighbor_grid->module~mod_precision module~mod_neighbor_grid->module~mod_neighborlist_helper module~mod_neighbor_grid->module~mod_structures_helper module~mod_dynamic_int_array mod_dynamic_int_array module~mod_neighbor_grid->module~mod_dynamic_int_array module~mod_neighborlist->module~mod_io module~mod_neighborlist->module~mod_mpi module~mod_neighborlist->module~mod_settings module~mod_neighborlist->module~mod_throw module~mod_neighborlist->module~mod_precision module~mod_neighborlist->module~mod_structures module~mod_neighborlist->module~mod_neighbor_grid module~mod_neighborlist->module~mod_neighborlist_helper module~mod_dynamic_double_array mod_dynamic_double_array module~mod_neighborlist->module~mod_dynamic_double_array module~mod_neighborlist->module~mod_dynamic_int_array module~mod_neighborlist_helper->module~mod_mpi module~mod_neighborlist_helper->module~mod_linalg module~mod_neighborlist_helper->module~mod_precision module~mod_outer_product->module~mod_linalg module~mod_outer_product->module~mod_precision module~mod_overlap_matrix->module~mod_cutoff_function module~mod_overlap_matrix->module~mod_feature_map_neighborlist module~mod_overlap_matrix->module~mod_precision module~mod_overlap_matrix->module~mod_structures module~mod_overlap_matrix->module~mod_feature_map module~mod_radial_symmetry_function_1->module~mod_io module~mod_radial_symmetry_function_1->module~mod_throw module~mod_radial_symmetry_function_1->module~mod_cutoff_function module~mod_radial_symmetry_function_1->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_1->module~mod_periodic_table module~mod_radial_symmetry_function_1->module~mod_precision module~mod_radial_symmetry_function_1->module~mod_structures module~mod_radial_symmetry_function_1->module~mod_feature_map module~mod_abstract_radial_symmetry_function mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_hash module~mod_radial_symmetry_function_2->module~mod_throw module~mod_radial_symmetry_function_2->module~mod_cutoff_function module~mod_radial_symmetry_function_2->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_2->module~mod_periodic_table module~mod_radial_symmetry_function_2->module~mod_precision module~mod_radial_symmetry_function_2->module~mod_structures module~mod_radial_symmetry_function_2->module~mod_feature_map module~mod_radial_symmetry_function_2->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_2->module~mod_abstract_symmetry_function module~mod_radial_symmetry_function_2->module~mod_hash module~mod_random->module~mod_constants module~mod_random->module~mod_precision module~mod_set_integer->module~mod_throw module~mod_structures_helper->module~mod_linalg module~mod_structures_helper->module~mod_precision module~mod_table->module~mod_decorations module~mod_table->module~mod_io module~mod_table->module~mod_throw module~mod_table->module~mod_precision module~mod_abstract_angular_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_angular_symmetry_function->module~mod_periodic_table module~mod_abstract_angular_symmetry_function->module~mod_precision module~mod_abstract_angular_symmetry_function->module~mod_structures module~mod_abstract_angular_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_radial_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_radial_symmetry_function->module~mod_precision module~mod_abstract_radial_symmetry_function->module~mod_structures module~mod_abstract_radial_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_symmetry_function->module~mod_io module~mod_abstract_symmetry_function->module~mod_throw module~mod_abstract_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_symmetry_function->module~mod_precision module~mod_abstract_symmetry_function->module~mod_structures module~mod_abstract_symmetry_function->module~mod_feature_map module~mod_electric_field_prefactor mod_electric_field_prefactor module~mod_abstract_symmetry_function->module~mod_electric_field_prefactor module~mod_spin_prefactor mod_spin_prefactor module~mod_abstract_symmetry_function->module~mod_spin_prefactor module~mod_arrays_init->module~mod_precision module~mod_dubious_feature_map_handler->module~mod_decorations module~mod_dubious_feature_map_handler->module~mod_io module~mod_dubious_feature_map_handler->module~mod_throw module~mod_dubious_feature_map_handler->module~mod_precision module~mod_dubious_feature_map_handler->module~mod_dynamic_double_array module~mod_dubious_feature_map_handler->module~mod_dynamic_int_array module~mod_dynamic_line_array mod_dynamic_line_array module~mod_dubious_feature_map_handler->module~mod_dynamic_line_array module~mod_dynamic_double_array->module~mod_throw module~mod_dynamic_double_array->module~mod_precision module~mod_fastmath->module~mod_precision module~mod_gradient_clipping->module~mod_settings module~mod_gradient_clipping->module~mod_precision module~mod_hash->module~mod_io module~mod_hash->module~mod_periodic_table module~mod_hash->module~mod_precision module~mod_initialize_array->module~mod_io module~mod_initialize_array->module~mod_mpi module~mod_initialize_array->module~mod_throw module~mod_initialize_array->module~mod_precision module~mod_initialize_array->module~mod_random module~mod_parameter_file mod_parameter_file module~mod_initialize_array->module~mod_parameter_file module~mod_loss_abstract->module~mod_mpi module~mod_loss_abstract->module~mod_precision module~mod_nan_check->module~mod_io module~mod_nan_check->module~mod_throw module~mod_nan_check->module~mod_precision module~mod_nan_check->ieee_arithmetic module~mod_sanitize->module~mod_throw module~mod_set_character->module~mod_throw module~mod_storage_container->module~mod_io module~mod_storage_container->module~mod_mpi module~mod_storage_container->module~mod_sort module~mod_storage_container->mod_property_list module~mod_storage_container->module~mod_dynamic_int_array module~mod_abstract_property_list mod_abstract_property_list module~mod_storage_container->module~mod_abstract_property_list module~mod_string mod_string module~mod_storage_container->module~mod_string module~mod_abstract_property_list->module~mod_mpi module~mod_abstract_property_list->module~mod_throw module~mod_abstract_property_list->module~mod_optional_args module~mod_abstract_property_list->module~mod_dynamic_int_array module~mod_abstract_property_list->module~mod_string module~mod_dynamic_int_array_2d mod_dynamic_int_array_2d module~mod_abstract_property_list->module~mod_dynamic_int_array_2d module~mod_dynamic_string_array mod_dynamic_string_array module~mod_abstract_property_list->module~mod_dynamic_string_array module~mod_electric_field_prefactor->module~mod_settings module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist module~mod_electric_field_prefactor->module~mod_precision module~mod_parameter_file->module~mod_io module~mod_parameter_file->module~mod_throw module~mod_parameter_file->module~mod_precision module~mod_parameter_file->module~mod_nan_check module~mod_abstract_broadcast_file mod_abstract_broadcast_file module~mod_parameter_file->module~mod_abstract_broadcast_file module~mod_spin_prefactor->module~mod_feature_map_neighborlist module~mod_spin_prefactor->module~mod_precision module~mod_string->module~mod_precision module~mod_abstract_broadcast_file->module~mod_io module~mod_abstract_broadcast_file->module~mod_mpi module~mod_abstract_broadcast_file->module~mod_throw module~mod_abstract_broadcast_file->module~mod_genericfile module~mod_abstract_broadcast_file->module~mod_sanitize module~mod_dynamic_int_array_2d->module~mod_mpi module~mod_dynamic_string_array->module~mod_string

Used By

module~~mod_calculate_coulomb_matrix~~UsedByGraph module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix program~runner RuNNer program~runner->module~mod_calculate_coulomb_matrix

Procedures Summary

Name Type Description
precompute_coulomb_matrix_all_chunks Subroutine Calculate and write coulomb matrix to binary file using the datacontainer by dumping them one...
write_coul_mat_structure Subroutine Append the coulomb matrix of one structure to the coulomb_matrix.data file.

Procedure Details

subroutine precompute_coulomb_matrix_all_chunks

subroutine precompute_coulomb_matrix_all_chunks( &
    data_loader &
)

Calculate and write coulomb matrix to binary file using the datacontainer by dumping them one after the other. Only needs the initialized dataloader

Arguments

  • data_loader : type(FileDataLoader) [inout]– Data loader object that handles reading structures from file. Must be initialized for the dataset to be computed. See RuNNer(program) for an example.

Called By

proc~~precompute_coulomb_matrix_all_chunks~~CalledByGraph proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks program~runner RuNNer program~runner->proc~precompute_coulomb_matrix_all_chunks

subroutine write_coul_mat_structure

subroutine write_coul_mat_structure( &
    qeq_solver_struc, &
    file_coul_mat, &
    len_file_coul_mat &
)

Append the coulomb matrix of one structure to the coulomb_matrix.data file.

Arguments

Called By

proc~~write_coul_mat_structure~~CalledByGraph proc~write_coul_mat_structure mod_calculate_coulomb_matrix::write_coul_mat_structure proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~write_coul_mat_structure program~runner RuNNer program~runner->proc~precompute_coulomb_matrix_all_chunks